Navigation

HEAS Data Platform · Materials Science Database

NaCoBrF2

Alexandria ALEX

Alex-ID: agm005014452 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
NaCoBrF2
Alex-ID
agm005014452
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
194.50
ų
Cell a
3.9216
Å
Cell b
6.1343
Å
Cell c
8.1080
Å
α angle
94.29
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCoBrF2
Na
2.00 · 20.0%
Co
2.00 · 20.0%
Br
2.00 · 20.0%
F
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0605
eV/atom
Formation energy
-1.9956
eV/atom
Corrected total energy
-45.8696
eV
Raw total energy
-42.1216
eV

Electronic Structure

Indirect band gap
2.3258
eV
Direct band gap
2.6621
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0107
μB

Additional Information

Prototype ID

ABCD2_1655_spg11

Decomposition

NaCoF3 NaBr Co2Br3F

Computed at

2022-07-04 06:27:07.310447

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005014452).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005014452
data_agm005014452
_cell_length_a     3.92161
_cell_length_b     6.13435
_cell_length_c     8.10799
_cell_angle_alpha  94.29239
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.50284
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Na1 Na 0.75000 0.23877 0.57762 1.00000
  Na2 Na 0.25000 0.76123 0.42238 1.00000
  Co1 Co 0.25000 0.95268 0.84077 1.00000
  Co2 Co 0.75000 0.04732 0.15923 1.00000
  Br1 Br 0.75000 0.43591 0.24445 1.00000
  Br2 Br 0.25000 0.56409 0.75555 1.00000
  F1 F 0.75000 0.05316 0.89894 1.00000
  F2 F 0.25000 0.94684 0.10106 1.00000
  F3 F 0.25000 0.06224 0.62451 1.00000
  F4 F 0.75000 0.93776 0.37549 1.00000
Get direct link